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Cubenene

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Cubenene
IUPAC Name: pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene
Molecular Formula: C8H4
SMILES: C12C3C4C1=C5C2C3=C45
Inchi: 1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H
Inchi Key: KWFAQPWLROZBAY-UHFFFAOYSA-N
Cas No: 29837-12-5

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 57357909
Zinc: ZINC201364883
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.031
Molar Refractivity 29.05
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 6
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 279.00 to 280.00
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.112
iLOGP 1.66
XLOGP3 -0.91
WLOGP 1.11
MLOGP 2.65
ESOL Log S 0.11
ESOL Solubility (mg/ml) 130
ESOL Solubility (mol/l) 1.3
ESOL Class: esol_class Highly soluble
Ali Log S 1.39
Ali Solubility (mg/ml) 2480
Ali Solubility (mol/l) 24.7
Ali Class Highly soluble
Silicos-IT LogSw -1.02
Silicos-IT Solubility (mg/ml) 9.65
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.56
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.167
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.437
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0